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{
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{
"id": "mp-1228706",
"created_at": "2022-09-04T14:41:14.510675Z",
"structure_string": "Ba4 Cr10 S20\n1.0\n5.920803 0.000000 0.000000\n-0.006520 6.834747 0.000000\n-0.575182 -1.642182 17.373079\nBa Cr S\n4 10 20\ndirect\n0.365405 0.316373 0.768032 Ba\n0.634595 0.683627 0.231968 Ba\n0.747267 0.261881 0.547175 Ba\n0.252733 0.738119 0.452825 Ba\n0.728365 0.830585 0.829509 Cr\n0.271635 0.169415 0.170491 Cr\n0.766919 0.375600 0.002184 Cr\n0.233081 0.624400 0.997816 Cr\n0.094293 0.791461 0.669171 Cr\n0.905707 0.208539 0.330829 Cr\n0.587422 0.790392 0.665004 Cr\n0.412578 0.209608 0.334996 Cr\n0.242806 0.122398 0.989665 Cr\n0.757194 0.877602 0.010335 Cr\n0.334578 0.539854 0.614319 S\n0.665422 0.460146 0.385681 S\n0.358247 0.818201 0.778806 S\n0.641753 0.181799 0.221194 S\n0.072179 0.358594 0.919442 S\n0.927821 0.641406 0.080558 S\n0.335213 0.016403 0.614306 S\n0.664787 0.983597 0.385694 S\n0.056958 0.853396 0.919279 S\n0.943042 0.146604 0.080721 S\n0.580795 0.610992 0.927444 S\n0.419205 0.389008 0.072556 S\n0.589416 0.102827 0.923380 S\n0.410584 0.897173 0.076620 S\n0.844854 0.578486 0.736067 S\n0.155146 0.421514 0.263933 S\n0.846220 0.036431 0.735631 S\n0.153780 0.963569 0.264369 S\n0.831556 0.765663 0.563073 S\n0.168444 0.234337 0.436927 S\n",
"nsites": 34,
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"elements": [
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],
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"density_atomic": 0.048361422672807436,
"volume": 703.0396981914565,
"volume_molar": 12.452364771696672,
"formula_full": "Ba4 Cr10 S20",
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"formula_anonymous": "A2B5C10",
"energy": -231.60298253,
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"updated_at": "2021-11-28T01:35:15.776000Z",
"spacegroup": 2
},
{
"id": "mp-1103986",
"created_at": "2022-09-04T14:41:15.575767Z",
"structure_string": "Ba1 Lu1 Fe4 O7\n1.0\n-3.207511 3.207511 4.508625\n3.207511 -3.207511 4.508625\n3.207511 3.207511 -4.508625\nBa Lu Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Lu\n0.644206 0.859173 0.264792 Fe\n0.594382 0.379414 0.735208 Fe\n0.620586 0.355794 0.214967 Fe\n0.140827 0.405618 0.785033 Fe\n0.697686 0.183190 0.921854 O\n0.261336 0.775832 0.078146 O\n0.224168 0.302314 0.485504 O\n0.816810 0.738664 0.514496 O\n0.245880 0.245880 0.000000 O\n0.754120 0.754120 0.000000 O\n0.750000 0.250000 0.500000 O\n",
"nsites": 13,
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"elements": [
"Ba",
"Lu",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Lu-O",
"density": 5.796453141212929,
"density_atomic": 0.07006529215712853,
"volume": 185.54122304729964,
"volume_molar": 8.59504124594919,
"formula_full": "Ba1 Lu1 Fe4 O7",
"formula_reduced": "BaLuFe4O7",
"formula_anonymous": "ABC4D7",
"energy": -103.54708137,
"energy_per_atom": -7.965160105384616,
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"updated_at": "2021-11-28T01:35:17.119000Z",
"spacegroup": 82
},
{
"id": "mp-758602",
"created_at": "2022-09-04T14:41:18.556788Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n4.983980 0.000000 0.000000\n0.000000 7.847124 0.000000\n0.000000 0.000000 9.159441\nLi Fe Si O\n4 4 4 16\ndirect\n0.946985 0.047715 0.613498 Li\n0.446985 0.452285 0.113498 Li\n0.946985 0.547715 0.886502 Li\n0.446985 0.952285 0.386502 Li\n0.005833 0.177408 0.021907 Fe\n0.505833 0.322592 0.521907 Fe\n0.005833 0.677408 0.478093 Fe\n0.505833 0.822592 0.978093 Fe\n0.556962 0.226482 0.861366 Si\n0.056962 0.273518 0.361366 Si\n0.556962 0.726482 0.638634 Si\n0.056962 0.773518 0.138634 Si\n0.668629 0.050565 0.943783 O\n0.222671 0.136906 0.465736 O\n0.232920 0.253620 0.867225 O\n0.658000 0.218209 0.690978 O\n0.158000 0.281791 0.190978 O\n0.732920 0.246380 0.367225 O\n0.722671 0.363094 0.965736 O\n0.168629 0.449435 0.443783 O\n0.668629 0.550565 0.556217 O\n0.222671 0.636906 0.034264 O\n0.232920 0.753620 0.632775 O\n0.658000 0.718209 0.809022 O\n0.158000 0.781791 0.309022 O\n0.732920 0.746380 0.132775 O\n0.722671 0.863094 0.534264 O\n0.168629 0.949435 0.056217 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8715612723020434,
"density_atomic": 0.07816318640787974,
"volume": 358.2249046742711,
"volume_molar": 7.70457428459301,
"formula_full": "Li4 Fe4 Si4 O16",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -211.27266281,
"energy_per_atom": -7.545452243214286,
"energy_above_hull": null,
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"energy_uncorrected": -191.25666281,
"band_gap": 2.1634,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.260000Z",
"spacegroup": 33
},
{
"id": "mp-756348",
"created_at": "2022-09-04T14:41:18.567064Z",
"structure_string": "Li8 Fe4 S8\n1.0\n6.382801 0.000000 0.000000\n0.000000 6.712687 0.000000\n0.000000 0.400421 8.109304\nLi Fe S\n8 4 8\ndirect\n0.356011 0.884871 0.728545 Li\n0.143989 0.884871 0.228545 Li\n0.010161 0.530811 0.819190 Li\n0.489839 0.530811 0.319190 Li\n0.510161 0.469189 0.680810 Li\n0.989839 0.469189 0.180810 Li\n0.856011 0.115129 0.771455 Li\n0.643989 0.115129 0.271455 Li\n0.618232 0.650645 0.992498 Fe\n0.881768 0.650645 0.492498 Fe\n0.118232 0.349355 0.507502 Fe\n0.381768 0.349355 0.007502 Fe\n0.733324 0.776149 0.734255 S\n0.766676 0.776149 0.234255 S\n0.260682 0.687750 0.998350 S\n0.239318 0.687750 0.498350 S\n0.760682 0.312250 0.501650 S\n0.739318 0.312250 0.001650 S\n0.233324 0.223851 0.765745 S\n0.266676 0.223851 0.265745 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.5589328702302416,
"density_atomic": 0.05756237606267428,
"volume": 347.44917371416136,
"volume_molar": 10.46193915526186,
"formula_full": "Li8 Fe4 S8",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -103.53981766,
"energy_per_atom": -5.176990883,
"energy_above_hull": null,
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"energy_uncorrected": -99.51581766,
"band_gap": 0.0,
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"total_magnetization": 15.9991303,
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"updated_at": "2021-11-28T01:35:11.768000Z",
"spacegroup": 14
},
{
"id": "mp-1318721",
"created_at": "2022-09-04T14:41:14.517188Z",
"structure_string": "Li20 Mn4 O12 F4\n1.0\n0.011442 -0.005015 4.734284\n-0.016713 9.461794 -0.001430\n-9.474725 -0.004096 -0.010472\nLi Mn O F\n20 4 12 4\ndirect\n0.955248 0.471829 0.223694 Li\n0.955299 0.971870 0.723858 Li\n0.032344 0.718239 0.739976 Li\n0.032410 0.218218 0.239971 Li\n0.543003 0.733460 0.758540 Li\n0.543045 0.233467 0.258564 Li\n0.553875 0.194839 0.993163 Li\n0.553940 0.694891 0.493157 Li\n0.017726 0.699475 0.997963 Li\n0.017750 0.199560 0.498005 Li\n0.516378 0.772006 0.999429 Li\n0.516490 0.272063 0.499462 Li\n0.466562 0.713818 0.241171 Li\n0.466527 0.213795 0.741199 Li\n0.956428 0.735125 0.256640 Li\n0.956440 0.235111 0.756687 Li\n0.980564 0.476999 0.799465 Li\n0.980489 0.977034 0.299621 Li\n0.480840 0.472731 0.724776 Li\n0.480781 0.972734 0.224855 Li\n0.981444 0.476096 0.511768 Mn\n0.518148 0.984811 0.501918 Mn\n0.981091 0.975880 0.011933 Mn\n0.518227 0.484887 0.001712 Mn\n0.812523 0.839862 0.867994 O\n0.812764 0.339867 0.367967 O\n0.742119 0.617692 0.125291 O\n0.742261 0.117626 0.625424 O\n0.756971 0.600238 0.643072 O\n0.756970 0.100228 0.143124 O\n0.279226 0.609288 0.866844 O\n0.279150 0.109187 0.366930 O\n0.687808 0.342467 0.864334 O\n0.687782 0.842472 0.364328 O\n0.222409 0.841043 0.133232 O\n0.222398 0.341075 0.633245 O\n0.278854 0.341148 0.137601 F\n0.278875 0.841155 0.637578 F\n0.217360 0.608923 0.362729 F\n0.217479 0.108787 0.862784 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 2.451417466550961,
"density_atomic": 0.09424677097936805,
"volume": 424.4177236454771,
"volume_molar": 6.389758182079608,
"formula_full": "Li20 Mn4 O12 F4",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
"energy": -229.67177122000004,
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"updated_at": "2021-11-28T01:35:17.566000Z",
"spacegroup": 4
},
{
"id": "mp-1519362",
"created_at": "2022-09-04T14:41:11.460675Z",
"structure_string": "Eu1 Hf1 Cr1 Bi1 O6\n1.0\n0.000000 -4.022308 -4.022308\n4.022308 0.000000 -4.022308\n4.022308 -4.022308 -0.000000\nEu Hf Cr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Hf\n-0.000000 0.000000 -0.000000 Cr\n0.750000 0.750000 0.750000 Bi\n0.754698 0.245302 0.245302 O\n0.245302 0.754698 0.754698 O\n0.754698 0.245302 0.754698 O\n0.245302 0.754698 0.245302 O\n0.754698 0.754698 0.245302 O\n0.245302 0.245302 0.754698 O\n",
"nsites": 10,
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"elements": [
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"Hf",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Cr-Eu-Hf-O",
"density": 8.770405152959485,
"density_atomic": 0.0768323357314118,
"volume": 130.15353372774848,
"volume_molar": 7.838029005199089,
"formula_full": "Eu1 Hf1 Cr1 Bi1 O6",
"formula_reduced": "EuHfCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -91.06857579,
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"updated_at": "2021-11-28T01:35:15.697000Z",
"spacegroup": 216
},
{
"id": "mp-1005761",
"created_at": "2022-09-04T14:41:18.607837Z",
"structure_string": "Sm2 Gd6\n1.0\n3.658466 -6.336649 0.000000\n3.658466 6.336649 0.000000\n0.000000 0.000000 5.841310\nSm Gd\n2 6\ndirect\n0.666667 0.333333 0.250000 Sm\n0.333333 0.666667 0.750000 Sm\n0.833584 0.166416 0.750000 Gd\n0.332832 0.166416 0.750000 Gd\n0.833584 0.667168 0.750000 Gd\n0.166416 0.833584 0.250000 Gd\n0.667168 0.833584 0.250000 Gd\n0.166416 0.332832 0.250000 Gd\n",
"nsites": 8,
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"elements": [
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"Gd"
],
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"density": 7.62864403145452,
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"volume": 270.8313441977607,
"volume_molar": 20.387305962236553,
"formula_full": "Sm2 Gd6",
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"energy": -93.87224246,
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"updated_at": "2021-11-28T01:35:12.271000Z",
"spacegroup": 194
},
{
"id": "mp-1200457",
"created_at": "2022-09-04T14:41:16.698139Z",
"structure_string": "K2 Mn12 As14 O48\n1.0\n28.177311 0.000000 0.000000\n0.000000 5.617279 0.000000\n0.000000 2.058566 6.594186\nK Mn As O\n2 12 14 48\ndirect\n0.250000 0.199749 0.413263 K\n0.750000 0.800251 0.586737 K\n0.043517 0.682095 0.321329 Mn\n0.543517 0.317905 0.678671 Mn\n0.956483 0.317905 0.678671 Mn\n0.456483 0.682095 0.321329 Mn\n0.098074 0.283814 0.101252 Mn\n0.598074 0.716186 0.898748 Mn\n0.901926 0.716186 0.898748 Mn\n0.401926 0.283814 0.101252 Mn\n0.184313 0.609058 0.752495 Mn\n0.684313 0.390942 0.247505 Mn\n0.815687 0.390942 0.247505 Mn\n0.315687 0.609058 0.752495 Mn\n0.023083 0.771850 0.803125 As\n0.523083 0.228150 0.196875 As\n0.976917 0.228150 0.196875 As\n0.476917 0.771850 0.803125 As\n0.250000 0.029565 0.938151 As\n0.750000 0.970435 0.061849 As\n0.164013 0.727200 0.229119 As\n0.664013 0.272800 0.770881 As\n0.835987 0.272800 0.770881 As\n0.335987 0.727200 0.229119 As\n0.113994 0.183847 0.625526 As\n0.613994 0.816153 0.374474 As\n0.886006 0.816153 0.374474 As\n0.386006 0.183847 0.625526 As\n0.201254 0.999486 0.104078 O\n0.701254 0.000514 0.895922 O\n0.798746 0.000514 0.895922 O\n0.298746 0.999486 0.104078 O\n0.158150 0.982602 0.626242 O\n0.658150 0.017398 0.373758 O\n0.841850 0.017398 0.373758 O\n0.341850 0.982602 0.626242 O\n0.019779 0.608233 0.631343 O\n0.519779 0.391767 0.368657 O\n0.980221 0.391767 0.368657 O\n0.480221 0.608233 0.631343 O\n0.971323 0.920800 0.825274 O\n0.471323 0.079200 0.174726 O\n0.028677 0.079200 0.174726 O\n0.528677 0.920800 0.825274 O\n0.058036 0.041754 0.701686 O\n0.558036 0.958246 0.298314 O\n0.941964 0.958246 0.298314 O\n0.441964 0.041754 0.701686 O\n0.250000 0.813690 0.810875 O\n0.750000 0.186310 0.189125 O\n0.048089 0.604637 0.028213 O\n0.548089 0.395363 0.971787 O\n0.951911 0.395363 0.971787 O\n0.451911 0.604637 0.028213 O\n0.113415 0.891370 0.237340 O\n0.613415 0.108630 0.762660 O\n0.886585 0.108630 0.762660 O\n0.386585 0.891370 0.237340 O\n0.098397 0.376588 0.390073 O\n0.598397 0.623412 0.609927 O\n0.901603 0.623412 0.609927 O\n0.401603 0.376588 0.390073 O\n0.163378 0.547620 0.067822 O\n0.663378 0.452380 0.932178 O\n0.836622 0.452380 0.932178 O\n0.336622 0.547620 0.067822 O\n0.250000 0.333924 0.801310 O\n0.750000 0.666076 0.198690 O\n0.193513 0.592350 0.447285 O\n0.693513 0.407650 0.552715 O\n0.806487 0.407650 0.552715 O\n0.306487 0.592350 0.447285 O\n0.123863 0.351189 0.792996 O\n0.623863 0.648811 0.207004 O\n0.876137 0.648811 0.207004 O\n0.376137 0.351189 0.792996 O\n",
"nsites": 76,
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"elements": [
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"Mn",
"As",
"O"
],
"chemical_system": "As-K-Mn-O",
"density": 4.063860708996031,
"density_atomic": 0.07281600682209245,
"volume": 1043.726555696563,
"volume_molar": 8.270352938624583,
"formula_full": "K2 Mn12 As14 O48",
"formula_reduced": "KMn6As7O24",
"formula_anonymous": "AB6C7D24",
"energy": -560.53771878,
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"updated_at": "2021-11-28T01:35:14.009000Z",
"spacegroup": 11
},
{
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